FMO DATABASE

FMODB ID: L7ZR9

Calculation Name: 5CHX-A-Xray372

Preferred Name: Cardiac myosin

Target Type: PROTEIN COMPLEX

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 5CHX

Chain ID: A

ChEMBL ID: CHEMBL3831286

UniProt ID: P12883

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1933189.613059
FMO2-HF: Nuclear repulsion	1847178.119081
FMO2-HF: Total energy	-86011.493978
FMO2-MP2: Total energy	-86260.863107

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.941	-4.477	0.006	-1.419	-1.05	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	GLU	-1	-0.900	-0.939	3.453	-1.970	0.508	0.008	-1.382	-1.104	0.002
4	A	3	ARG	1	0.800	0.844	6.275	1.422	1.422	0.000	0.000	0.000	0.000
5	A	4	MLY	1	0.858	0.959	9.680	0.448	0.448	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.029	0.014	13.182	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.036	-0.036	15.894	0.049	0.049	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.917	0.968	19.396	0.174	0.174	0.000	0.000	0.000	0.000
9	A	8	ILE	0	0.016	0.013	23.051	0.016	0.016	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.015	0.006	25.620	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.005	0.018	27.333	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.013	-0.002	30.515	0.009	0.009	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.031	-0.015	32.891	0.007	0.007	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.864	-0.940	31.935	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.027	0.012	32.980	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.038	-0.013	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.021	-0.002	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.050	-0.030	26.114	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.025	-0.019	25.429	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.023	-0.030	20.623	0.013	0.013	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.019	0.012	19.072	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.011	0.015	13.204	0.014	0.014	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.018	0.008	14.166	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	SER	0	0.038	0.010	8.852	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	TRP	0	-0.062	-0.039	8.985	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.901	-0.941	4.371	-4.093	-4.069	-0.001	-0.027	0.004	0.000
27	A	26	MLY	1	0.950	0.959	5.372	0.360	0.322	-0.001	-0.010	0.050	0.000
28	A	27	THR	0	0.003	0.001	7.723	0.048	0.048	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.042	0.033	11.264	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.850	-0.912	13.752	0.015	0.015	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.045	-0.036	11.040	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.030	0.017	13.196	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.080	-0.053	11.782	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.020	0.023	11.644	0.070	0.070	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.014	-0.014	13.701	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.025	0.020	16.334	0.027	0.027	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.003	0.029	18.457	0.009	0.009	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.020	-0.036	20.635	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.771	-0.888	22.999	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.014	-0.013	24.709	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	40	HIS	0	-0.049	-0.017	26.612	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.079	-0.053	25.639	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.034	0.021	20.926	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	TRP	0	-0.009	-0.011	22.278	0.019	0.019	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.003	-0.029	16.498	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.042	0.027	18.263	0.045	0.045	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.052	-0.032	14.303	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.001	0.022	15.904	0.066	0.066	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.032	-0.050	15.665	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.845	-0.937	15.569	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.056	-0.016	17.259	0.042	0.042	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.788	-0.860	19.742	-0.275	-0.275	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.024	-0.004	16.702	0.017	0.017	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.076	-0.065	20.579	0.032	0.032	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.065	-0.035	22.811	0.015	0.015	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.825	-0.918	24.299	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.058	-0.031	24.359	0.011	0.011	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.956	-0.974	26.352	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.838	-0.907	28.915	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.123	-0.048	28.839	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.041	-0.011	31.101	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.086	-0.031	27.219	0.007	0.007	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.827	-0.912	25.478	0.031	0.031	0.000	0.000	0.000	0.000
64	A	63	MLY	1	0.926	0.948	19.030	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.047	0.032	21.336	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	65	MLY	1	0.840	0.897	22.111	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	66	TYR	0	0.001	-0.019	22.622	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.048	0.018	17.729	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.004	-0.009	19.842	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.782	-0.867	21.711	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.027	0.025	19.543	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.911	0.949	12.953	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	72	MLY	1	0.797	0.923	18.860	0.011	0.011	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.009	0.002	21.978	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.006	-0.005	18.843	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.003	0.012	14.410	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.029	-0.009	17.848	0.004	0.004	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.004	0.020	20.118	0.014	0.014	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.045	-0.030	20.791	0.023	0.023	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.024	-0.003	24.594	0.007	0.007	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.042	-0.009	27.110	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.034	-0.050	26.408	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.851	-0.919	28.431	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.001	0.002	28.984	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	TYR	0	-0.041	-0.058	26.343	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.030	0.034	28.828	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.026	0.002	23.939	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.023	-0.009	28.546	0.014	0.014	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.037	0.006	26.399	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.027	0.031	29.988	0.009	0.009	0.000	0.000	0.000	0.000
91	A	90	MLY	1	0.850	0.951	29.817	0.195	0.195	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.902	-0.966	30.963	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.051	-0.035	32.015	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.044	-0.009	26.555	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.040	0.029	26.671	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.012	-0.011	23.786	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.010	-0.005	26.671	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.013	0.003	23.242	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.783	-0.879	27.993	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	99	MLY	1	0.818	0.909	28.412	0.048	0.048	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.028	-0.032	30.688	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.028	-0.013	33.741	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	MLY	1	0.904	0.919	36.366	0.026	0.026	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.902	-0.933	39.353	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.018	-0.003	38.337	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.021	-0.003	34.582	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	PHE	0	-0.007	-0.009	30.488	0.006	0.006	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.860	0.930	29.753	0.119	0.119	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.037	-0.019	24.925	0.009	0.009	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.105	0.045	25.365	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.127	-0.052	25.783	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.051	0.020	21.189	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	112	ASN	0	0.014	0.007	23.441	0.028	0.028	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.058	-0.025	20.603	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.871	-0.936	21.929	-0.319	-0.319	0.000	0.000	0.000	0.000
116	A	115	MLY	1	0.900	0.952	22.464	0.211	0.211	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.009	0.020	19.228	0.007	0.007	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.889	-0.952	22.166	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.065	-0.038	18.536	0.021	0.021	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.042	0.028	20.979	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.011	-0.013	20.978	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.871	-0.904	17.332	-0.457	-0.457	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.043	0.018	15.792	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.002	0.002	16.744	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.867	0.912	17.977	0.404	0.404	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.792	-0.855	10.699	-1.313	-1.313	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.036	0.022	13.759	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.002	-0.006	15.276	0.026	0.026	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.057	-0.033	14.150	0.060	0.060	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.116	0.059	7.831	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	130	CYS	0	-0.067	-0.026	12.676	0.069	0.069	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.022	0.003	15.754	0.074	0.074	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.876	-0.937	12.121	-0.520	-0.520	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.012	-0.024	12.246	0.075	0.075	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.079	-0.052	13.534	0.096	0.096	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.005	0.004	16.026	0.051	0.051	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.922	-0.959	10.139	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.050	-0.035	14.522	0.111	0.111	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.056	-0.017	17.002	0.015	0.015	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.071	0.040	17.404	0.024	0.024	0.000	0.000	0.000	0.000
141	A	140	MLY	1	0.869	0.923	12.260	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	141	ASN	0	0.008	-0.006	18.411	0.033	0.033	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.870	-0.935	21.710	0.007	0.007	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.016	-0.009	20.481	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1590	HIS	0	0.016	0.005	18.993	0.013	0.013	0.000	0.000	0.000	0.000
146	A	1591	LEU	0	-0.003	-0.003	23.634	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1592	ARG	1	0.898	0.964	21.627	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	1593	VAL	0	-0.010	0.001	23.697	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1594	VAL	0	-0.017	-0.016	26.879	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1595	ASP	-1	-0.904	-0.942	29.370	0.055	0.055	0.000	0.000	0.000	0.000
151	A	1596	SER	0	0.052	0.030	29.949	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1597	LEU	0	-0.039	-0.009	28.281	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1598	GLN	0	-0.019	-0.017	32.306	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	1599	THR	0	0.022	0.009	35.000	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1600	SER	0	-0.038	-0.033	34.229	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1601	LEU	0	-0.005	-0.005	34.902	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1602	ASP	-1	-0.824	-0.859	38.199	0.042	0.042	0.000	0.000	0.000	0.000
158	A	1603	ALA	0	0.026	0.010	40.010	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1604	GLU	-1	-0.890	-0.953	39.266	0.072	0.072	0.000	0.000	0.000	0.000
160	A	1605	THR	0	-0.071	-0.035	41.946	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	1606	ARG	1	0.771	0.843	44.040	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	1607	SER	0	0.018	0.017	44.718	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1608	ARG	1	0.918	0.957	43.749	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	1609	ASN	0	0.008	0.001	47.401	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1610	GLU	-1	-0.796	-0.869	49.831	0.037	0.037	0.000	0.000	0.000	0.000
166	A	1611	ALA	0	0.006	0.004	50.000	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1612	LEU	0	-0.021	-0.010	50.486	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1613	ARG	1	0.799	0.868	53.530	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	1614	VAL	0	-0.003	-0.003	54.980	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1615	MLY	1	0.843	0.906	54.686	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	1616	MLY	1	0.957	0.976	57.148	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	1617	MLY	1	0.839	0.911	59.677	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	1618	MET	0	0.005	0.005	57.686	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1619	GLU	-1	-0.800	-0.883	58.980	0.039	0.039	0.000	0.000	0.000	0.000
175	A	1620	GLY	0	-0.014	-0.003	62.772	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	1621	ASP	-1	-0.826	-0.910	64.089	0.032	0.032	0.000	0.000	0.000	0.000
177	A	1622	LEU	0	-0.010	-0.001	64.085	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	1623	ASN	0	0.033	0.018	66.781	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1624	GLU	-1	-0.863	-0.918	68.933	0.024	0.024	0.000	0.000	0.000	0.000
180	A	1625	MET	0	-0.027	-0.017	66.940	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1626	GLU	-1	-0.918	-0.953	68.354	0.031	0.031	0.000	0.000	0.000	0.000
182	A	1627	ILE	0	-0.035	-0.020	72.325	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1628	GLN	0	-0.072	-0.047	74.811	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1629	LEU	0	-0.002	0.006	73.650	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1630	SER	0	-0.023	-0.010	76.370	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1631	HIS	0	-0.014	-0.016	78.161	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1632	ALA	0	0.035	0.013	79.666	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1633	ASN	0	0.008	-0.002	77.685	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1634	ARG	1	0.912	0.958	81.798	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	1635	MET	0	-0.009	0.003	84.400	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1636	ALA	0	0.002	0.009	84.506	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1637	ALA	0	0.005	-0.004	85.622	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1638	GLU	-1	-0.808	-0.895	87.453	0.018	0.018	0.000	0.000	0.000	0.000
194	A	1639	ALA	0	0.029	0.020	89.795	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1640	GLN	0	0.004	-0.004	88.980	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1641	MLY	1	0.818	0.900	88.482	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	1642	GLN	0	0.010	0.021	93.846	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1643	VAL	0	0.014	0.002	93.838	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1644	MLY	1	0.960	0.979	94.532	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	1645	SER	0	-0.030	-0.027	97.053	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1646	LEU	0	-0.003	-0.006	98.545	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1647	GLN	0	-0.015	-0.013	96.056	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1648	SER	0	-0.079	-0.046	101.228	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1649	LEU	0	0.057	0.027	103.437	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1650	LEU	0	-0.023	0.016	103.407	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1651	MLY	1	0.938	0.969	100.293	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	1652	ASP	-1	-0.832	-0.907	106.567	0.015	0.015	0.000	0.000	0.000	0.000
208	A	1653	THR	0	-0.031	-0.013	109.094	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1654	GLN	0	-0.027	-0.031	106.502	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1655	ILE	0	-0.038	-0.010	110.699	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1656	GLN	0	-0.063	-0.032	112.726	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1657	LEU	0	-0.081	-0.031	113.788	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)